5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H15BrClF3N6O — CID 4216385

IUPAC5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl
InChIInChI=1S/C20H15BrClF3N6O/c21-13-4-2-12(3-5-13)14-10-15(20(23,24)25)31-18(28-14)16(22)17(29-31)19(32)27-6-1-8-30-9-7-26-11-30/h2-5,7,9-11H,1,6,8H2,(H,27,32)
InChIKeyDTHHFTAMWKAUQP-UHFFFAOYSA-N
MW527.73 g/mol
LogP4.85
Rot. Bonds6

About 5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4216385) has the molecular formula C20H15BrClF3N6O and a molecular weight of 527.73 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4216385
Molecular FormulaC20H15BrClF3N6O
Molecular Weight527.73 g/mol
Exact Mass526.01
IUPAC Name5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl
InChIInChI=1S/C20H15BrClF3N6O/c21-13-4-2-12(3-5-13)14-10-15(20(23,24)25)31-18(28-14)16(22)17(29-31)19(32)27-6-1-8-30-9-7-26-11-30/h2-5,7,9-11H,1,6,8H2,(H,27,32)
InChIKeyDTHHFTAMWKAUQP-UHFFFAOYSA-N
XLogP4.85
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4216385) is 5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl.
What is the InChIKey of 5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DTHHFTAMWKAUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClF3N6O/c21-13-4-2-12(3-5-13)14-10-15(20(23,24)25)31-18(28-14)16(22)17(29-31)19(32)27-6-1-8-30-9-7-26-11-30/h2-5,7,9-11H,1,6,8H2,(H,27,32).
What are the key properties of 5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 527.73 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-chloro-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4216385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).